1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H26FN3O5 — CID 130443612

IUPAC1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)=CCN2
InChIInChI=1S/C28H26FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,15-16,30H,12-14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyJHHKDFLYIZXXNM-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.05
Rot. Bonds8

About 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 130443612) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID130443612
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)=CCN2
InChIInChI=1S/C28H26FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,15-16,30H,12-14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyJHHKDFLYIZXXNM-UHFFFAOYSA-N
XLogP5.05
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 130443612) is 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)=CCN2.
What is the InChIKey of 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is JHHKDFLYIZXXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,15-16,30H,12-14H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 503.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 130443612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).